Q105218649

[object Object]
Name(4s,5r,6s)-4-{[(1s)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylic acid
WikidataQ105218649
Mol. formulaC26H33NO12
CAS registry number-
Mol. weight551.5407

Representations

Temporary LOTUS idLTS0047142
Name(4s,5r,6s)-4-{[(1s)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-5-ethenyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylic acid
Canonical SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1C[C@H]1c2cc(O)c(O)cc2CCN1C(C)=O
2D SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC1c2cc(O)c(O)cc2CCN1C(C)=O
IUPAC name(2S,3R,4S)-4-{[(1S)-2-acetyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid
InChIInChI=1S/C26H33NO12/c1-3-13-15(7-17-14-8-19(31)18(30)6-12(14)4-5-27(17)11(2)29)16(24(35)36)10-37-25(13)39-26-23(34)22(33)21(32)20(9-28)38-26/h3,6,8,10,13,15,17,20-23,25-26,28,30-34H,1,4-5,7,9H2,2H3,(H,35,36)/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyQCXXDKLITYYVTE-QIAPLWSDSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC(CC1)CC2NCCc3ccccc32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Carapichea  Carapichea ipecacuanha Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsTerpenoid tetrahydroisoquinoline alkaloids

Molecular Properties

Total atom number72
Heavy atom number39
Bond count42
Number of carbons26
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.31
Alogp-1.11
Alogp21.24
Apol 78.4882
Bpol 45.7198
EccentricConnectivityIndexDescriptor 960
FmfDescriptor 0.6154
Fsp3 0.5385
FragmentComplexityDescriptor 4143.13
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 3
WienerPathNumber4700
Xlogp 0.086
ZagrebIndex 208
TopoPSA 206.68